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Molecule
Dextromethorphan Hydrobromide Monohydrate
CAS: 6700-34-1 · C18H28BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6700-34-1
- Molecular Formula
- C18H28BrNO2
- Molecular Mass
- 370.33 g/mol
Identifiers
CAS Registry Number
6700-34-1
SMILES
Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.O
InChI Key
STTADZBLEUMJRG-IKNOHUQMSA-N
InChI
InChI=1S/C18H25NO.BrH.H2O/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H;1H2/t15-,17+,18+;;/m1../s1
Names and Synonyms
- Dextromethorphan Hydrobromide Monohydrate Synonym
- Morphinan, 3-methoxy-17-methyl-, hydrobromide, hydrate (1:1:1), (9α,13α,14α)- Synonym
- 9α,13α,14α-Morphinan, 3-methoxy-17-methyl-, hydrobromide, monohydrate Synonym
- Morphinan, 3-methoxy-17-methyl-, hydrobromide, monohydrate, (9α,13α,14α)- Synonym
- d-3-Methoxy-N-methylmorphinan hydrobromide monohydrate Synonym
- (+)-3-Methoxy-N-methylmorphinan hydrobromide monohydrate Synonym
- Dextromethorphan hydrobromide monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.33 g/mol | CAS Common Chemistry |
| 370.33100000000013 g/mol | RDKit | |
| 370.331 g/mol | RDKit | |
| Canonical SMILES | Br.O.O(C1=CC=C2C(=C1)C34CCN(C)C(C2)C4CCCC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H25NO.BrH.H2O/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H;1H2/t15-,17+,18+;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=STTADZBLEUMJRG-IKNOHUQMSA-N | CAS Common Chemistry |
| Name | Dextromethorphan hydrobromide monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.97 Ų | RDKit |
| LogP | 3.1366000000000023 | RDKit |
| 3.1366 | RDKit | |
| Molar Refractivity | 95.30480000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 369.130341236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 370.33 g/mol. Edit any field — others recompute live.
